2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid

C29H34N8O4 — CID 174240007

About 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid

2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid (PubChem CID 174240007) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid
• PubChem CID: 174240007
• Molecular Formula: C29H34N8O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.27
• IUPAC Name: 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)O)c(N3CC4(CC4)c4nc(C)ccc43)n2)c(OC)cc1N(C)CCNC
• InChI: InChI=1S/C29H34N8O4/c1-6-24(38)33-19-13-20(23(41-5)14-22(19)36(4)12-11-30-3)34-28-31-15-18(27(39)40)26(35-28)37-16-29(9-10-29)25-21(37)8-7-17(2)32-25/h6-8,13-15,30H,1,9-12,16H2,2-5H3,(H,33,38)(H,39,40)(H,31,34,35)
• InChIKey: HJLLFSGHBMHWSK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 144.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid (CID 174240007) is 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid is C=CC(=O)Nc1cc(Nc2ncc(C(=O)O)c(N3CC4(CC4)c4nc(C)ccc43)n2)c(OC)cc1N(C)CCNC.

What is the InChIKey of 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid?

The InChIKey is HJLLFSGHBMHWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-6-24(38)33-19-13-20(23(41-5)14-22(19)36(4)12-11-30-3)34-28-31-15-18(27(39)40)26(35-28)37-16-29(9-10-29)25-21(37)8-7-17(2)32-25/h6-8,13-15,30H,1,9-12,16H2,2-5H3,(H,33,38)(H,39,40)(H,31,34,35).

What are the key properties of 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid?

2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174240007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).